(2S,4R)-N-[2-(3-chlorophenyl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-yl)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 369063
• 分子式: C22H22ClF3N6O2
• 平均质量: 494.8972896
• 单一同位素质量: 494.14448631
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCCc1cc(Cl)ccc1)Cc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(cc1)OC(F)(F)F)n1cnnn1)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C22H22ClF3N6O2/c23-17-3-1-2-15(10-17)8-9-27-21(33)20-11-18(32-14-28-29-30-32)13-31(20)12-16-4-6-19(7-5-16)34-22(24,25)26/h1-7,10,14,18,20H,8-9,11-13H2,(H,27,33)/t18-,20+/m1/s1
• InChIKey: PBZNYHDQYTXBQO-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(3-chlorophenyl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-yl)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(3-chlorophenyl)ethyl]-4-(1,2,3,4-tetrazol-1-yl)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(3-chlorophenyl)ethyl]-4-(1H-tetrazol-1-yl)-1-[4-(trifluoromethoxy)benzyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.627112
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9206555
• LogD (pH = 7.4): 4.109918
• Log P: 4.1989946
• 摩尔折射率: 128.5244 cm^3
• 极化性: 45.067726 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.53
• LOG S: -5.39
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8